1-heptan-3-yl-2-methylpiperidine-2-carboxylic acid

C14H27NO2 — CID 104599181

IUPAC1-heptan-3-yl-2-methylpiperidine-2-carboxylic acid
SMILESCCCCC(CC)N1CCCCC1(C)C(=O)O
InChIInChI=1S/C14H27NO2/c1-4-6-9-12(5-2)15-11-8-7-10-14(15,3)13(16)17/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyBWVKRPTZWMVFFX-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.28
Rot. Bonds6

About 1-heptan-3-yl-2-methylpiperidine-2-carboxylic acid

1-heptan-3-yl-2-methylpiperidine-2-carboxylic acid (PubChem CID 104599181) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 1-heptan-3-yl-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-heptan-3-yl-2-methylpiperidine-2-carboxylic acid
PubChem CID104599181
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name1-heptan-3-yl-2-methylpiperidine-2-carboxylic acid
SMILESCCCCC(CC)N1CCCCC1(C)C(=O)O
InChIInChI=1S/C14H27NO2/c1-4-6-9-12(5-2)15-11-8-7-10-14(15,3)13(16)17/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyBWVKRPTZWMVFFX-UHFFFAOYSA-N
XLogP3.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-pentan-2-ylpyrrolidine-2-carboxylic acid
CID 65071376
2-methyl-1-(5-methylhexan-2-yl)piperidine-2-carboxylic acid
CID 104599300
2-methyl-1-(1-phenylbutyl)piperidine-2-carboxylic acid
CID 104599033
2-methyl-1-(3-methylpentan-2-yl)pyrrolidine-2-carboxylic acid
CID 65071311
1-butylsulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595633
2-methyl-1-(2-propylpentanoyl)pyrrolidine-2-carboxylic acid
CID 82985562
2-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-2-carboxylic acid
CID 116536226
1-[2-(butan-2-ylamino)-2-oxoethyl]-2-methylpiperidine-2-carboxylic acid
CID 113431112
2-methyl-1-(octylcarbamoyl)piperidine-2-carboxylic acid
CID 104598392
1-(1-cyclopropyl-2-methoxyethyl)-2-methylpiperidine-2-carboxylic acid
CID 104599075
1-[1-(carbamoylamino)-1-oxopropan-2-yl]-2-methylpiperidine-2-carboxylic acid
CID 113431131
1-[1-(3-chlorophenyl)propyl]-2-methylpiperidine-2-carboxylic acid
CID 104599302

Frequently Asked Questions

What is the IUPAC name of 1-heptan-3-yl-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-heptan-3-yl-2-methylpiperidine-2-carboxylic acid (CID 104599181) is 1-heptan-3-yl-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-heptan-3-yl-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-heptan-3-yl-2-methylpiperidine-2-carboxylic acid is CCCCC(CC)N1CCCCC1(C)C(=O)O.
What is the InChIKey of 1-heptan-3-yl-2-methylpiperidine-2-carboxylic acid?
The InChIKey is BWVKRPTZWMVFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-6-9-12(5-2)15-11-8-7-10-14(15,3)13(16)17/h12H,4-11H2,1-3H3,(H,16,17).
What are the key properties of 1-heptan-3-yl-2-methylpiperidine-2-carboxylic acid?
1-heptan-3-yl-2-methylpiperidine-2-carboxylic acid has a molecular weight of 241.37 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-3-yl-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104599181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).